3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid

C22H21ClN2O7S — CID 11409276

IUPAC3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2O7S/c1-14(17-4-2-3-5-18(17)23)32-22(28)24-19-12-31-25-21(19)16-8-6-15(7-9-16)13-33(29,30)11-10-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyBLCOTOQYDQOJFM-UHFFFAOYSA-N
MW492.94 g/mol
LogP4.69
Rot. Bonds9

About 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid

3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid (PubChem CID 11409276) has the molecular formula C22H21ClN2O7S and a molecular weight of 492.94 g/mol. Its IUPAC name is 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid
PubChem CID11409276
Molecular FormulaC22H21ClN2O7S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid
SMILESCC(OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl
InChIInChI=1S/C22H21ClN2O7S/c1-14(17-4-2-3-5-18(17)23)32-22(28)24-19-12-31-25-21(19)16-8-6-15(7-9-16)13-33(29,30)11-10-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)
InChIKeyBLCOTOQYDQOJFM-UHFFFAOYSA-N
XLogP4.69
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid?
The IUPAC name of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid (CID 11409276) is 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid?
The canonical SMILES for 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid is CC(OC(=O)Nc1conc1-c1ccc(CS(=O)(=O)CCC(=O)O)cc1)c1ccccc1Cl.
What is the InChIKey of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid?
The InChIKey is BLCOTOQYDQOJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O7S/c1-14(17-4-2-3-5-18(17)23)32-22(28)24-19-12-31-25-21(19)16-8-6-15(7-9-16)13-33(29,30)11-10-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid?
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid has a molecular weight of 492.94 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]methylsulfonyl]propanoic acid is sourced from PubChem (CID 11409276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).